3-(4-benzylpiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid

• ChemBase ID: 36254
• Molecular Formular: C18H24N2O3
• Molecular Mass: 316.39476
• Monoisotopic Mass: 316.17869264
• SMILES: C1(C(C1C(=O)O)C(=O)N1CCN(Cc2ccccc2)CC1)(C)C
• Canonical SMILES: O=C(C1C(C1(C)C)C(=O)O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C18H24N2O3/c1-18(2)14(15(18)17(22)23)16(21)20-10-8-19(9-11-20)12-13-6-4-3-5-7-13/h3-7,14-15H,8-12H2,1-2H3,(H,22,23)
• InChIKey: QUUAUSDYQPWPQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-benzylpiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
• IUPAC Traditional name: 3-(4-benzylpiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
• Synonyms: 3-[(4-Benzylpiperazin-1-yl)carbonyl]-2,2-dimethylcyclopropanecarboxylic acid

Database IDs

• MDL Number: MFCD12027543
• PubChem SID: 160999561
• PubChem CID: 25219929

CALCULATED PROPERTIES

• Acid pKa: 4.1243854
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.95108044
• LogD (pH = 7.4): -1.3702112
• Log P: -0.9645592
• Molar Refractivity: 87.5848 cm^3
• Polarizability: 34.217037 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false